GENERAL INFO

Title: 000247727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -441.995214565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8966 -0.7347 1.1761 2.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8093 -55.5137 -62.1128 3.1457 -0.2610 4.6313

JOB |

Energies

Energy Value Units
SCF Done: -441.995214080 Eh
Zero-point correction 0.196593 Eh
Thermal correction to Energy 0.206296 Eh
Thermal correction to Enthalpy 0.207241 Eh
Thermal correction to Gibbs Free Energy 0.161948 Eh
Sum of electronic and zero-point Energies -441.798621 Eh
Sum of electronic and thermal Energies -441.788918 Eh
Sum of electronic and thermal Enthalpies -441.787974 Eh
Sum of electronic and thermal Free Energies -441.833266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9129 -0.6990 1.1716 2.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6356 -55.4020 -62.3879 3.0755 -0.3119 4.5854

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